ITCMDBv1
IngredientID 30037

Pinoresinol diglucoside

C32H42O16

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Herb: 11Ingredient: 1Links: 11
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
30037
Core Entity Id
36571
Source Entity Count
1
Preferred Name
Pinoresinol diglucoside
Name En
Pubchem Id
102277948
Smiles Canonical
C1([H])([H])O[C@]([H])(c2c([H])c([H])c(O[C@]([H])(O[C@]3([H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[H])c(OC([H])([H])[H])c2[H])[C@]([H])(C([H])([H])O[C@]4([H])c5c([H])c(OC([H])([H] )[H])c(O[C@]([H])(O[C@@]6([H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]6([H])O[H])c([H])c5[H])[C@@]14[H]
Molecular Formula
C32H42O16
Molecular Weight
682.6720
Inchikey
ZJSJQWDXAYNLNS-FUPWJLLWSA-N
Inchi
InChI=1S/C32H42O16/c1-41-19-7-13(3-5-17(19)45-31-27(39)25(37)23(35)21(9-33)47-31)29-15-11-44-30(16(15)12-43-29)14-4-6-18(20(8-14)42-2)46-32-28(40)26(38)24(36)22(10-34)48-32/h3-8,15-16,21-40H,9-12H2,1-2H3/t15-,16+,21-,22-,23-,24-,25+,26+,27-,28-,29-,30+,31-,32-/m1/s1
Isomeric Smiles
COC1=C(C=CC(=C1)[C@@H]2[C@@H]3CO[C@H]([C@H]3CO2)C4=CC(=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
Cas Id
63902-38-5
Ob Score
14.9279
Mol Logp
-1.8636
Num H Donors
8
Num H Acceptors
16
Num Rotatable Bonds
10
Drug Likeness
0.1370
Polar Surface Area
236.0000
Molecular Volume
427.0000
Alogp
-2.0000

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
(+)-Pinoresinol-Di-O-Beta-D-Glucoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(+)-Pinoresinol-di-O--beta-D-glucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(+)-Pinoresinol-di-O-beta-D-glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-pinoresinol-di-o-beta-d-glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(+)-pinoresinol-di-o-beta-d-glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pinoresinol Diglucoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Pinoresinol diglucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pinoresinol diglucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
pinoresinol diglucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
刺五加
Role
TCM_name
Source
TCMBank
Preferred
No
Name
连翘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CI WU JIA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Forsythia suspense
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Manyprickle Acanthopanax
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2R,2'R,3S,3'S,4S,4'S,5R,5'R,6S,6'S)-6,6'-((((1S,3aR,4S,6aR)-tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl)bis(2-methoxy-4,1-phenylene))bis(oxy))bis(2-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol)
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,2'R,3S,3'S,4S,4'S,5R,5'R,6S,6'S)-6,6'-((((1S,3aR,4S,6aR)-tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl)bis(2-methoxy-4,1-phenylene))bis(oxy))bis(2-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol)
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-6-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-6-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
63902-38-5
Role
alias
Source
HERB_v2
Preferred
No
Name
63902-38-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL450911
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL450911
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50213522
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50213522
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD06656077
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD06656077
Role
alias
Source
HERB_v2
Preferred
No
Name
Pinoresinol diglucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pinoresinol diglucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Pinoresinol-diglucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pinoresinoldiglucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(+)-Pinoresinol-Di-O-Beta-D-Glucoside(+)-Pinoresinol-di-O--beta-D-glucoside刺五加连翘CI WU JIAForsythia suspenseManyprickle Acanthopanax(2R,2'R,3S,3'S,4S,4'S,5R,5'R,6S,6'S)-6,6'-((((1S,3aR,4S,6aR)-tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl)bis(2-methoxy-4,1-phenylene))bis(oxy))bis(2-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol)(2S,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-6-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol63902-38-5CHEMBL450911DTXSID50213522MFCD06656077Pinoresinol diglucopyranosidePinoresinol-diglucosidePinoresinoldiglucoside2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
63902-38-5
Herb
HBIN040019HBIN040022
Npass
NPC276753
Tcmid
1739831815318163830438316
Tcmsp
MOL008849MOL009010MOL011468
Sym Map
SMIT10068SMIT10204SMIT12354SMIT17232SMIT19438
Pub Chem
102277948174003
Tcmbank
TCMBANKIN035415TCMBANKIN056973
Etcm Ingredient
(+)-Pinoresinol-di-O--beta-D-glucoside
Itcmdb Generated
ITX-INGREDIENT-11DEA0765E10ITX-INGREDIENT-61860A5348E6ITX-INGREDIENT-7D835CCFB75F

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
-2
In Ch I
InChI=1S/C32H42O16/c1-41-19-7-13(3-5-17(19)45-31-27(39)25(37)23(35)21(9-33)47-31)29-15-11-44-30(16(15)12-43-29)14-4-6-18(20(8-14)42-2)46-32-28(40)26(38)24(36)22(10-34)48-32/h3-8,15-16,21-40H,9-12H2,1-2H3/t15-,16+,21-,22-,23-,24-,25+,26+,27-,28-,29-,30+,31-,32-/m1/s1InChI=1S/C32H42O16/c1-41-19-7-13(3-5-17(19)45-31-27(39)25(37)23(35)21(9-33)47-31)29-15-11-44-30(16(15)12-43-29)14-4-6-18(20(8-14)42-2)46-32-28(40)26(38)24(36)22(10-34)48-32/h3-8,15-16,21-40H,9-12H2,1-2H3/t15-,16-,21+,22+,23+,24+,25-,26-,27+,28+,29+,30+,31+,32+/m0/s1
Mol Wt
682.6720000000004
Cas Id
63902-38-5
Smiles
C1([H])([H])O[C@]([H])(c2c([H])c([H])c(O[C@]([H])(O[C@]3([H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[H])c(OC([H])([H])[H])c2[H])[C@]([H])(C([H])([H])O[C@]4([H])c5c([H])c(OC([H])([H] )[H])c(O[C@]([H])(O[C@@]6([H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]6([H])O[H])c([H])c5[H])[C@@]14[H][C@]1([H])(c2c([H])c([H])c(O[C@]3([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O3)c(OC([H])([H])[H])c2[H])[C@@]([H])(C([H])([H])O[C@]4([H])c5c([H])c(OC([H])([H])[H])c(O [C@@]([H])(O[C@]6([H])C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])c([H])c5[H])[C@]4([H])C([H])([H])O1
37 Flag
37
C Count
32
Mol Log P
-1.863599999999997
N Count
0
O Count
16
P Count
0
S Count
0
Version
v1v1,v2
In Ch Ikey
ZJSJQWDXAYNLNS-FUPWJLLWSA-NZJSJQWDXAYNLNS-JCYBGWIOSA-N
Ob Score
14.927944114.9283.069212795;25.55700748
Suppress
0
Tcm Name
刺五加连翘
Tcm Name2
CI WU JIA
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/连翘/structure/pinoresinol diglucoside.mol2/TCM_database/2003_3d_all/6908.mol2
Reference
2
Num Hdonors
8
Tcm Name En
Forsythia suspenseManyprickle Acanthopanax
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Num H Donors
8
Drug Likeness
0.137
Num Hacceptors
16
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Isomeric Smiles
COC1=C(C=CC(=C1)[C@@H]2[C@@H]3CO[C@H]([C@H]3CO2)C4=CC(=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)OCOC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
Molecule Weight
682.74
Num H Acceptors
16
Canonical Smiles
COC1=C(C=CC(=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)OC)OC6C(C(C(C(O6)CO)O)O)O
Herb Alias Names
63902-38-5(2R,2'R,3S,3'S,4S,4'S,5R,5'R,6S,6'S)-6,6'-((((1S,3aR,4S,6aR)-tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl)bis(2-methoxy-4,1-phenylene))bis(oxy))bis(2-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol)Pinoresinol diglucopyranosideMFCD06656077PinoresinoldiglucosidePinoresinol-diglucoside(2S,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-6-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triolCHEMBL450911DTXSID50213522
Molecular Weight
682.250
Molecular Volume
427
Molecular Weight
683
Molecular Formula
C32H42O16
Molecular Formula
C32H42O16
Molecular Formula
C32H42O16
Num Rotatable Bonds
10
Num Rotatable Bonds
10
Molecular Polar Surface Area
236
Fda Maximum Daily Dose (Fdamdd)
0.004
Quantitative Estimate Of Drug Likeness（Qed）
0.137